(16α,17Beta)-16-Iodoestra-1,3,5(10)-Triene-3,17-Diol

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Formula C18H23IO2
IUPAC Name (8r,9s,13s,14s,16r,17r)-16-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular Mass 398.278 g·mol−1
Heat of Formation -352.0 ± 16.7 kJ·mol−1
Dipole Moment 3.28 ± 1.08 D
Volume 382.88 Å 3
Surface Area 316.72 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy 0.09 ± eV
Point Group Symmetry C1
Synonyms
  • (125i)-16alpha-iodo-17beta-estradiol
  • (8r,9s,13s,14s,16r,17r)-16-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
  • 16-iodoestradiol
  • 16alpha-iodo-3,17beta-estradiol
  • 16alpha-iodoestradiol
  • estra-1,3,5(10)-triene-3,17-diol, 16-iodo-, (16alpha,17beta)-
CAS Number(s)
  • 71765-94-1
InChIKey SSYGGPAGDDGXAF-ZXXIGWHRSA-N
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